[1]周艳红,周丽丽.双碳链体系中自旋过滤效应的第一性原理研究[J].江西师范大学学报(自然科学版),2016,40(06):613-616.
　ZHOU Yanhong,ZHOU Lili.Spin Filtering Phenomenon in Double Carbon Wires System,First Principles Study[J].Journal of Jiangxi Normal University:Natural Science Edition,2016,40(06):613-616.
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双碳链体系中自旋过滤效应的第一性原理研究()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
40
期数:
2016年06期
页码:
613-616
栏目:
出版日期:
2016-12-01

文章信息/Info

Title:
Spin Filtering Phenomenon in Double Carbon Wires System,First Principles Study
作者:
周艳红; 周丽丽
1.华东交通大学理学院,江西 南昌 330013; 2.赣南医学院信息工程学院,江西 赣州 341000
Author(s):
ZHOU Yanhong; ZHOU Lili
1.School of Science,East China Jiaotong University,Nanchang Jiangxi 330013,China; 2.Department of Information Engineering,Gannan Medical University,Ganzhou Jiangxi 341000,China
关键词:
自旋过滤;  密度泛函理论;  双碳原子链
Keywords:
spin filtering phenomenon;  density functional theory;  double carbon atomic wire
分类号:
O 471
摘要:
采用第一性原理密度泛函理论方法研究了平行放置的双碳原子链体系中的自旋输运情况.将双碳原子链置于12个宽度锯齿型石墨烯纳米带组成的双电极中,研究发现:双碳原子链体系中的自旋过滤效果优于单条碳原子链体系中的自旋过滤效果; 更重要的是,在单条碳原子链体系中,当左右电极磁性反平行时,没有自旋过滤效果,双碳链结构彻底改变了单碳链体系中这种情况,即在双碳链体系中,不管2个电极的磁性是平行结构还是反平行结构,自旋过滤效果都近100%,是非常好的自旋过滤电子器件.
Abstract:
The spin filtering phenomenon in double carbon wires system by first principles study along with density functional theory has been studied.A junction of double carbon atomic wires coupled to zigzag graphene nanoribbon electrodes are chosen as this model,where the width of zigzag graphene nanoribbon electrodes is 12.The paper find that fine spin filtering effect exists in the double carbon wires system,which is better than that in the single carbon wires system.Spin filtering phenomenon does not exist in the antiparallel case of single carbon wires system,but things happen differently in antiparallel case of double carbon wires system with fine spin filtering effect.In other words,perfect spin filtering effect 100% exist in both the parallel and antiparallel cases of double carbon wires system,which demonstrates that the device double carbon wires system can be used as spin filtering electronic devices.

参考文献/References:

[1] Hübler A,Trnovec B,Zillger T,et al.Printed paper photovoltaic cells [J].Adv Energy Mater,2011,1(6):1018-1022.
[2] Aviram A,Ratner M A.Molecular rectifiers [J].Chem Phys Lett,1974,29(2):277-283.
[3] L?rtscher E,Gotsmann B,Lee Y,et al.Transport properties of a single-molecule diode [J].ACS Nano,2012,6(6):4931-4939.
[4] Zanolli Z,Onida G,Charlier J C.Quantum spin transport in carbon chains [J].ACS Nano,2010,4(9):5174-5180.
[5] Lang N D,Avouris P.Oscillatory conductance of carbon-atom wires [J].Phys ReV Lett,1998,81(16):3515-3518.
[6] Larade B,Taylor J,Mehrez H,et al.Conductance,I-V curves,and negative differential resistance of carbon atomic wires [J].Phys Rev B,2001,64(7):75420.
[7] Qiu Ming,Liew K M.The First-principles wtudy of oscillating rectifying performance in nanoribbon-chain-carbon nanotube junctions [J].Appl Phys Lett,2013,102(20):203106.
[8] Ozaki T,Nishio K,Weng Hongming,et al.Dual spin filter effect in a zigzag graphene nanoribbon [J].Phys Rev B,2010,81(7):75422.
[9] Jin Chuanhong,Lan Haiping,Peng Lianmao,et al.Deriving carbon atomic chains from grapheme [J].Phys Rev Lett,2009,102(20):205501.
[10] Cretu O,Botello-Mendez A R,Janowska I,et al.Electrical transport measured in atomic carbon chains [J].Nano let,2013,13(8):3487-3493.
[11] Fujita M,Wakabayashi K,Nakada K,et al.Peculiar localized state at zigzag graphite edge [J].J Phys Soc Jpn,1996,65(7):1920-1923.
[12] Brandbyge M,Mozos J L,Ordejon P,et al.Density-functional method for nonequilibrium electron transport [J].Phys Rev B,2002,65(16):165401.
[13] Lang N D,Avouris P.Carbon-atom wires:charge-transfer doping,voltage drop,and the effect of distortions [J].Phys Rev Lett,2000,84(2):358-361.
[14] 周艳红,陈小春,万海青.掺杂对碳链的输运性质影响 [J].江西师范大学学报:自然科学版,2006,30(5):413-417
[15] 邱深玉,万海青.基于非对称分子的全碳分子器件的负微分电阻及整流行为 [J].南昌大学学报:理科版,2016,40(1):39-43.

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备注/Memo

备注/Memo:
收稿日期:2016-09-13基金项目:国家自然科学基金(61361001)和江西省教育厅自然科学基金(GJJ150958)资助项目.作者简介:周艳红(1980-),女,江西宜春人,副教授,博士,主要从事分子器件设计计算研究.
更新日期/Last Update: 1900-01-01